MMsINC Database Search


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MMsINC code: MMs02127799

Type: Neutral
Formula: C₈H₆Cl₃NO₃

SMILES:

ClC(Cl)(Cl)C(O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H6Cl3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4768 kcal/mol

Physical Properties
Molecular Weight: 270.499 g/mol	logS: -4.35389	SlogP: 3.5138	Reactive groups: 0

Topological Properties
Globularity: 0.103384	Sterimol/B1: 2.5394	Sterimol/B2: 3.26419	Sterimol/B3: 3.5884
Sterimol/B4: 6.14376	Sterimol/L: 12.2292

Surface and Volume Properties
Accessible surface: 397.594	Positive charged surface: 95.859	Negative charged surface: 301.735	Volume: 197
Hydrophobic surface: 127.371	Hydrophilic surface: 270.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.